Mrv1652305171817472D          

 18 18  0  0  0  0            999 V2000
    0.4650   -3.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -0.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14  9  1  0  0  0  0
 18  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011161

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCC(O)=O)C(=O)N1CC(O)CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O6/c11-6(1-2-8(14)15)9(16)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,14,15)(H,17,18)

> <INCHI_KEY>
NRSOKLBABRGMGJ-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O6

> <MOLECULAR_WEIGHT>
260.2438

> <EXACT_MASS>
260.100836254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.52342881810634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-4.9347752021280025

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.983246390364228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.174777711576328

> <JCHEM_PKA_STRONGEST_BASIC>
8.442614973823899

> <JCHEM_POLAR_SURFACE_AREA>
141.16

> <JCHEM_REFRACTIVITY>
57.59210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011161

> <GENERIC_NAME>
L-alpha-glutamyl-L-hydroxyproline

$$$$